| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4535134
Max Phase: Preclinical
Molecular Formula: C29H23N5O
Molecular Weight: 457.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCn1cc(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c12
Standard InChI: InChI=1S/C29H23N5O/c30-15-17-33-19-24(22-13-14-25-23(18-22)12-7-16-31-25)29(35)34-28(33)26(20-8-3-1-4-9-20)27(32-34)21-10-5-2-6-11-21/h1-14,16,18-19H,15,17,30H2
Standard InChI Key: WICMOQIRLYRYKZ-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 457.54 | Molecular Weight (Monoisotopic): 457.1903 | AlogP: 5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.21 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.90 | CX LogP: 4.65 | CX LogD: 2.26 |
| Aromatic Rings: 6 | Heavy Atoms: 35 | QED Weighted: 0.40 | Np Likeness Score: -0.79 |
References
| 1. (2018) Inhibitors of cellular metabolic processes, |
Source
Source(1):